CID 89263

Dtxsid70864914

Structural Information

Molecular Formula

C₁₄H₂₄O₄

SMILES

CC(=O)OC1(CCC(CC1)C(C)(C)OC(=O)C)C

InChI

InChI=1S/C14H24O4/c1-10(15)17-13(3,4)12-6-8-14(5,9-7-12)18-11(2)16/h12H,6-9H2,1-5H3

InChIKey

BBRQAKVWMDMPRW-UHFFFAOYSA-N

Compound name

[4-(2-acetyloxypropan-2-yl)-1-methylcyclohexyl] acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 15
Patents: 256.16745 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	257.17473	158.9
[M+Na]+	279.15667	163.6
[M-H]-	255.16017	161.7
[M+NH4]+	274.20127	177.9
[M+K]+	295.13061	163.9
[M+H-H2O]+	239.16471	154.6
[M+HCOO]-	301.16565	175.3
[M+CH3COO]-	315.18130	195.3
[M+Na-2H]-	277.14212	161.1
[M]+	256.16690	159.8
[M]-	256.16800	159.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe